<div dir="ltr"><span style="font-size:12.8px">Dr. Mitsuaki Kawamura,</span><br><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">When I choose tetrahedron occupation, it strangely changed my celldm3 parameter for tetragonal structure in phonon calculation after the scf calculation. In SCF.out file it is written as;</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"> celldm(1)= 8.592849 celldm(2)= 0.000000 celldm(3)= 2.257000</span></div><div><span style="font-size:12.8px"> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</span></div><div><br></div><div>for my cell parameters. But in the ph.out file it is written as;</div><div><br></div><div><div>celldm(1)= 8.59285 celldm(2)= 0.00000 celldm(3)= 9.69703</div><div> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000</div></div><div><br></div><div>What could cause this, do you have any idea? My input file is as follows;</div><div><br></div><div><br></div><div>******************************************************************************************************************</div><div><div>#!/bin/sh</div><div>export CPUNUMBER=24</div><div><br></div><div>cat > <a href="http://scf.in">scf.in</a> << EOF</div><div>SrPtGe3</div><div>SrPtGe3</div><div> &control</div><div> calculation='scf'</div><div> restart_mode='from_scratch',</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> prefix='SrPtGe3',</div><div> pseudo_dir ='$HOME/espresso-5.2.1/pseudo/',</div><div> outdir='$HOME/murx/SrPtGe3/',</div><div> /</div><div> &system</div><div> ibrav= 7,</div><div> celldm(1)= 8.592849,</div><div> celldm(3)= 2.257000,</div><div> nat= 5, ntyp= 3,</div><div> ecutwfc= 60.0,</div><div> ecutrho= 480.0,</div><div> occupations='tetrahedra_opt',</div><div>/</div><div> &electrons</div><div>/</div><div>ATOMIC_SPECIES</div><div>Sr 87.62000 Sr.pbe-spn-rrkjus_psl.0.2.3.UPF</div><div>Pt 195.0780 Pt.pbe-n-rrkjus_psl.0.1.UPF</div><div>Ge 72.61000 Ge.pbe-dn-rrkjus_psl.0.2.2.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Sr 0.000000000 0.000000000 0.000000000</div><div>Pt 0.000000000 0.643586498 0.643586498</div><div>Ge 0.000000000 0.400158073 0.400158073</div><div>Ge -0.500000000 0.754094097 0.254094097</div><div>Ge 0.500000000 0.254094097 -0.245905903</div><div>K_POINTS automatic</div><div>8 8 8 0 0 0</div><div>EOF</div><div><br></div><div>mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/pw.x $PARA_POSTFIX < <a href="http://scf.in">scf.in</a> > SCF.out 2>&1</div><div><br></div><div>cat > <a href="http://ph.in">ph.in</a> << EOF</div><div>Phonons in SrPtGe3</div><div>&INPUTPH</div><div> prefix = 'SrPtGe3',</div><div> outdir = '$HOME/murx/SrPtGe3/',</div><div> fildyn = 'SrPtGe3.dyn'</div><div> fildvscf = 'dv',</div><div> fildrho = 'drho',</div><div> ldisp = .true.,</div><div> lshift_q = .false.,</div><div> nq1 = 2,</div><div> nq2 = 2,</div><div> nq3 = 2,</div><div>/</div><div>EOF</div><div><br></div><div>mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x $PARA_POSTFIX < <a href="http://ph.in">ph.in</a> > ph.out 2>&1</div><div><br></div><div><br></div><div>cat > <a href="http://elph.in">elph.in</a> << EOF</div><div>Electron-phonon in SrPtGe3</div><div>&INPUTPH</div><div> prefix = 'SrPtGe3',</div><div> outdir = '$HOME/murx/SrPtGe3/',</div><div> fildyn = 'SrPtGe3.dyn'</div><div> fildvscf = 'dv',</div><div> fildrho = 'drho',</div><div> ldisp = .true.,</div><div> lshift_q = .false.,</div><div> nq1 = 2,</div><div> nq2 = 2,</div><div> nq3 = 2,</div><div> electron_phonon = "lambda_tetra"</div><div> nk1 = 16,</div><div> nk2 = 16,</div><div> nk3 = 16,</div><div>/</div><div>EOF</div><div><br></div><div><br></div><div>mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x $PARA_POSTFIX < <a href="http://elph.in">elph.in</a> > elph.out 2>&1</div></div><div><br></div><div>***********************************************************************************************************************************************************</div><div>thanks in advance.</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2017-09-16 17:18 GMT+03:00 Hüseyin Yasin Uzunok <span dir="ltr"><<a href="mailto:hyuzunok@sakarya.edu.tr" target="_blank">hyuzunok@sakarya.edu.tr</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you very much for your help. Have a nice day.</div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura <span dir="ltr"><<a href="mailto:mkawamura@issp.u-tokyo.ac.jp" target="_blank">mkawamura@issp.u-tokyo.ac.jp</a>></span><wbr>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dera Dr. UZUNOK<br>
<br>
The reference output is also modified.<br>
<a href="https://github.com/QEF/q-e/tree/master/PHonon/examples/tetra_example/reference" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/tre<wbr>e/master/PHonon/examples/tetra<wbr>_example/reference</a><br>
<br>
Best regards,<br>
Mitsuaki Kawamura<br>
<span><br>
From: <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf<wbr>.org</a>] On Behalf Of Huseyin Yasin Uzunok<br>
</span>Sent: Saturday, September 16, 2017 7:13 PM<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem<br>
<div class="m_-7924441339067580325HOEnZb"><div class="m_-7924441339067580325h5"><br>
Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does not gave the same results in the references file. it it normal?<br>
<br>
2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura <<a href="mailto:mkawamura@issp.u-tokyo.ac.jp" target="_blank">mkawamura@issp.u-tokyo.ac.jp</a>><wbr>:<br>
Dear Dr. UZUNOK<br>
<br>
Hello,<br>
<br>
I am sorry, the input-file format of alpha2f.x program was modified and the script for the example does not work correctly.<br>
The correct run_example script is included in the developing version of QE. It is available here:<br>
<br>
<a href="https://github.com/QEF/q-e/blob/master/PHonon/examples/tetra_example/run_example" rel="noreferrer" target="_blank">https://github.com/QEF/q-e/blo<wbr>b/master/PHonon/examples/tetra<wbr>_example/run_example</a><br>
<br>
I am sorry for the inconvenience.<br>
<br>
Best regards,<br>
Mitsuaki Kawamura<br>
<br>
--<br>
------------------------------<wbr>------------------------<br>
Dr. Mitsuaki Kawamura<br>
Software Advancement Team<br>
Supercomputer Section<br>
Materials Design and Characterization Laboratory<br>
The Institute for Solid State Physics, Kashiwa, Japan<br>
e-mail : <a href="mailto:mkawamura@issp.u-tokyo.ac.jp" target="_blank">mkawamura@issp.u-tokyo.ac.jp</a><br>
------------------------------<wbr>------------------------<br>
<br>
From: <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf<wbr>.org</a>] On Behalf Of Huseyin Yasin Uzunok<br>
Sent: Saturday, September 16, 2017 3:18 AM<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Subject: [Pw_forum] Tetrahedron and alpha2f.x problem<br>
<br>
Dear QE community,<br>
<br>
I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory for Aluminum. At first in the phonon calculation, it gave an error. So I recompiled it as suggested in this link;<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112600.htm<wbr>l</a><br>
<br>
With this, I can able to do phonon and electron phonon calculations with tetrahedron occupation. But I could not able to run alpha2f.x execution. I follow the suggestions and I found this entry;<br>
<br>
<br>
<a href="http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html" rel="noreferrer" target="_blank">http://qe-forge.org/pipermail/<wbr>pw_forum/2017-April/112604.htm<wbr>l</a><br>
<br>
I took the files in the links and tried to recompile the PHonon. (By the way, In the "Makefile" there is an UtilXlib that normally noy included. ı have found it at the internet but it was no use.) I have compiled the alpha2f.x and tried the tetre_example again. I have an error massage as follow;<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from phq_readin : error # 1<br>
reading inputph namelist<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br>
<br>
Is this error caused by the phq_readin.f90 or is it about my executable file? Thanks in advance.<br>
--<br>
------------------------------<wbr>-----------------------------<br>
Arş. Gör. H. Y. UZUNOK<br>
Sakarya Üniversitesi Fizik Bölümü<br>
Tel:<a href="tel:%2B90%20264%202956192" value="+902642956192" target="_blank">+90 264 2956192</a><br>
Gsm: <a href="tel:%2B90%20554%207300135" value="+905547300135" target="_blank">+90 554 7300135</a><br>
------------------------------<wbr>--------------------<br>
<br>
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<br>
<br>
<br>
--<br>
------------------------------<wbr>-----------------------------<br>
Arş. Gör. H. Yasin UZUNOK<br>
Sakarya Üniversitesi Fizik Bölümü<br>
Tel:<a href="tel:%2B90%20264%202956192" value="+902642956192" target="_blank">+90 264 2956192</a><br>
Gsm: <a href="tel:%2B90%20554%207300135" value="+905547300135" target="_blank">+90 554 7300135</a><br>
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<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>-----------------------------------------------------------<br><br></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Arş. Gör. H. Yasin UZUNOK<br><span></span><br></span></b></span></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Sakarya Üniversitesi Fizik B<span></span>ölümü<br><br></span></b></span></div><span style="color:rgb(0,0,255)"><b><span style="background-color:rgb(255,255,255)">Tel:+90 264 2956192</span></b></span></div><div><font color="#0000ff"><b>Gsm: +90 554 7300135<br></b></font>--------------------------------------------------<br></div></div></div></div></div></div>
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